Issue 48, 2023

First-principles study on the photocatalytic field of two-dimensional Janus BiSY (Y = I, Br, Cl) monolayers

Abstract

Two-dimensional photocatalytic materials have emerged as prominent materials within ecological and energy catalysis in recent years. Among these materials, two-dimensional Janus structures, including PdXY (X = S, Se; Y = Se, Te), MXY (M = Mo, W; X, Y = S, Se, Te), and MSiGeN4 (M = Mo, W), have been highlighted as prospective candidates for water-splitting photocatalysts. In this paper, we have explored BiSY (Y = I, Br, Cl) as a promising material for overall water-splitting, utilizing first-principles calculations to investigate the geometric structure, stability, electronic structure, and optical properties. By analyzing the results of phonon band structures, molecular dynamics simulations, and the elasticity coefficient, we can establish the system stability of BiSY (Y = I, Br, Cl). And HSE06 energy band calculations and band edge position calculations demonstrated that BiSY (Y = I, Br, Cl) possesses an appropriate band gap. Moreover, the absorption spectra and step reaction diagrams validated the feasibility of photocatalytic water-splitting of BiSY (Y = I, Br, Cl). Additionally, we confirmed that biaxial strain can change the band edge position of BiSY (Y = I, Br, Cl). Our comprehensive analysis shows that BiSY (Y = I, Br, Cl) is a potential candidate for efficient water-splitting photocatalysts. This study contributes to the growing collection of two-dimensional Janus photocatalysts.

Graphical abstract: First-principles study on the photocatalytic field of two-dimensional Janus BiSY (Y = I, Br, Cl) monolayers

Article information

Article type
Paper
Submitted
18 Қаз. 2023
Accepted
05 Қар. 2023
First published
11 Қар. 2023

J. Mater. Chem. A, 2023,11, 26442-26451

First-principles study on the photocatalytic field of two-dimensional Janus BiSY (Y = I, Br, Cl) monolayers

Y. Ye, S. Sharshir, J. Wang, B. Zhang, C. Wang and Z. Yuan, J. Mater. Chem. A, 2023, 11, 26442 DOI: 10.1039/D3TA06337B

To request permission to reproduce material from this article, please go to the Copyright Clearance Center request page.

If you are an author contributing to an RSC publication, you do not need to request permission provided correct acknowledgement is given.

If you are the author of this article, you do not need to request permission to reproduce figures and diagrams provided correct acknowledgement is given. If you want to reproduce the whole article in a third-party publication (excluding your thesis/dissertation for which permission is not required) please go to the Copyright Clearance Center request page.

Read more about how to correctly acknowledge RSC content.

Social activity

Spotlight

Advertisements